calculate corrections from locpot files' paths

[Samar Fawzy]

Hi,

I have a question, is it possible to calculate the fnv corrections quickly using pycdt by providing the locpots of pristine and defective structure?

I know there is this function which requires the vasprun.xml files, but is there a way to do that with the locpots? Also do we use the xml files from a relax calxulation?

from pycdt.core.defects_analyzer import kumagai_correction_from_paths 

defect_file_path = "test_path_files/sub_1_Sb_on_Ga/charge_2/" 

bulk_file_path = "test_path_files/bulk/" 

dielectric = 18.12 * np.array( [[1., 0, 0],[0., 1., 0],[0, 0, 1.]] ) 

defect_charge = 2 

kc = kumagai_correction_from_paths( defect_file_path, bulk_file_path, dielectric, defect_charge, plot = False # set to True if correction plot printing is desired )